O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine

• ChemBase ID: 241736
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: C(c1ccc(cc1)CON)(F)(F)F
• Canonical SMILES: NOCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)7-3-1-6(2-4-7)5-13-12/h1-4H,5,12H2
• InChIKey: OSGYPUBYTWDYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine
• IUPAC Traditional name: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine
• Synonyms: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine

Database IDs

• MDL Number: MFCD21641882
• PubChem SID: 164297646
• PubChem CID: 2737778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.225717
• LogD (pH = 7.4): 2.239606
• Log P: 2.239786
• Molar Refractivity: 42.9173 cm^3
• Polarizability: 15.569482 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%